1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol

C32H42N4O2 — CID 166631772

IUPAC1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1CNCCCNCCCCNCCCNCc1c(O)ccc2ccccc12
InChIInChI=1S/C32H42N4O2/c37-31-15-13-25-9-1-3-11-27(25)29(31)23-35-21-7-19-33-17-5-6-18-34-20-8-22-36-24-30-28-12-4-2-10-26(28)14-16-32(30)38/h1-4,9-16,33-38H,5-8,17-24H2
InChIKeyZJLGUKPXXFUKDM-UHFFFAOYSA-N
MW514.71 g/mol
LogP5.02
Rot. Bonds17

About 1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol

1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol (PubChem CID 166631772) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol
PubChem CID166631772
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1CNCCCNCCCCNCCCNCc1c(O)ccc2ccccc12
InChIInChI=1S/C32H42N4O2/c37-31-15-13-25-9-1-3-11-27(25)29(31)23-35-21-7-19-33-17-5-6-18-34-20-8-22-36-24-30-28-12-4-2-10-26(28)14-16-32(30)38/h1-4,9-16,33-38H,5-8,17-24H2
InChIKeyZJLGUKPXXFUKDM-UHFFFAOYSA-N
XLogP5.02
TPSA88.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol?
The IUPAC name of 1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol (CID 166631772) is 1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol is Oc1ccc2ccccc2c1CNCCCNCCCCNCCCNCc1c(O)ccc2ccccc12.
What is the InChIKey of 1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol?
The InChIKey is ZJLGUKPXXFUKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O2/c37-31-15-13-25-9-1-3-11-27(25)29(31)23-35-21-7-19-33-17-5-6-18-34-20-8-22-36-24-30-28-12-4-2-10-26(28)14-16-32(30)38/h1-4,9-16,33-38H,5-8,17-24H2.
What are the key properties of 1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol?
1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol has a molecular weight of 514.71 g/mol, XLogP of 5.02, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-[3-[(2-hydroxynaphthalen-1-yl)methylamino]propylamino]butylamino]propylamino]methyl]naphthalen-2-ol is sourced from PubChem (CID 166631772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).